N-methyl-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 18701
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(c1cc2c(NCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C9H12N2O2S/c1-10-14(12,13)8-2-3-9-7(6-8)4-5-11-9/h2-3,6,10-11H,4-5H2,1H3
• InChIKey: HXKOIZBLCHKMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
• Synonyms: N-methyl-2,3-dihydro-1H-indole-5-sulfonamide; 2,3-Dihydro-1H-indole-5-sulfonic acid methylamide

Database IDs

• MDL Number: MFCD07774212
• PubChem SID: 160982008
• PubChem CID: 6502484

CALCULATED PROPERTIES

• Acid pKa: 10.942968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31468922
• LogD (pH = 7.4): 0.31549737
• Log P: 0.3156193
• Molar Refractivity: 56.616 cm^3
• Polarizability: 21.483273 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.933

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%